2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829490) has the molecular formula C42H34IrN2OS-2 and a molecular weight of 808.04 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name	2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID	168829490
Molecular Formula	C42H34IrN2OS-2
Molecular Weight	808.04 g/mol
Exact Mass	808.21
IUPAC Name	2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILES	Cc1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)ncc1-c1c(C)cccc1C.[Ir]
InChI	InChI=1S/C30H24NOS.C12H10N.Ir/c1-17(2)24-15-26(31-16-25(24)28-18(3)7-5-8-19(28)4)22-10-6-9-20-21-11-12-27-23(13-14-33-27)30(21)32-29(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-9,11-17H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i17D;;
InChIKey	KOXHSWIVBSHREA-SMYCVDIJSA-N
XLogP	11.92
TPSA	38.92 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.04
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168829490) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)ncc1-c1c(C)cccc1C.[Ir].

What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The InChIKey is KOXHSWIVBSHREA-SMYCVDIJSA-N. The full InChI is InChI=1S/C30H24NOS.C12H10N.Ir/c1-17(2)24-15-26(31-16-25(24)28-18(3)7-5-8-19(28)4)22-10-6-9-20-21-11-12-27-23(13-14-33-27)30(21)32-29(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-9,11-17H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i17D;;.

What are the key properties of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 808.04 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).